(4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C20H24BrFN2O4 — CID 41153495

IUPAC(4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESC[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCc1ccc(Br)cc1F)C2=O
InChIInChI=1S/C20H24BrFN2O4/c1-12-7-19(2,3)11-20(8-12)17(26)24(18(27)23-20)9-16(25)28-10-13-4-5-14(21)6-15(13)22/h4-6,12H,7-11H2,1-3H3,(H,23,27)/t12-,20+/m0/s1
InChIKeyLSUQVXDQUUBRRV-FKIZINRSSA-N
MW455.32 g/mol
LogP3.77
Rot. Bonds4

About (4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

(4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 41153495) has the molecular formula C20H24BrFN2O4 and a molecular weight of 455.32 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID41153495
Molecular FormulaC20H24BrFN2O4
Molecular Weight455.32 g/mol
Exact Mass454.09
IUPAC Name(4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESC[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCc1ccc(Br)cc1F)C2=O
InChIInChI=1S/C20H24BrFN2O4/c1-12-7-19(2,3)11-20(8-12)17(26)24(18(27)23-20)9-16(25)28-10-13-4-5-14(21)6-15(13)22/h4-6,12H,7-11H2,1-3H3,(H,23,27)/t12-,20+/m0/s1
InChIKeyLSUQVXDQUUBRRV-FKIZINRSSA-N
XLogP3.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate with MolForge

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Related Compounds

(2-chloro-6-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652037
(4-bromo-2-fluorophenyl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793439
(5-acetyl-2-methoxyphenyl)methyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 92509727
2-(4-fluorophenoxy)ethyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651688
(3-chlorophenyl)methyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652027
(2-chloroquinolin-3-yl)methyl 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 39811693
(4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9487016
2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651672
2-ethoxyethyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 119032165
2-ethoxyethyl 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 95266650
2-ethoxyethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 95266651
cyclohexylmethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 29458864

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 41153495) is (4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCc1ccc(Br)cc1F)C2=O.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is LSUQVXDQUUBRRV-FKIZINRSSA-N. The full InChI is InChI=1S/C20H24BrFN2O4/c1-12-7-19(2,3)11-20(8-12)17(26)24(18(27)23-20)9-16(25)28-10-13-4-5-14(21)6-15(13)22/h4-6,12H,7-11H2,1-3H3,(H,23,27)/t12-,20+/m0/s1.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
(4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 455.32 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 41153495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).